3-[(E)-hexadec-7-enoxy]propane-1,2-diol

C19H38O3 — CID 10470922

IUPAC3-[(E)-hexadec-7-enoxy]propane-1,2-diol
SMILESCCCCCCCC/C=C/CCCCCCOCC(O)CO
InChIInChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h9-10,19-21H,2-8,11-18H2,1H3/b10-9+
InChIKeyMUIXINATRJGCNW-MDZDMXLPSA-N
MW314.51 g/mol
LogP4.61
Rot. Bonds17

About 3-[(E)-hexadec-7-enoxy]propane-1,2-diol

3-[(E)-hexadec-7-enoxy]propane-1,2-diol (PubChem CID 10470922) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is 3-[(E)-hexadec-7-enoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(E)-hexadec-7-enoxy]propane-1,2-diol
PubChem CID10470922
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name3-[(E)-hexadec-7-enoxy]propane-1,2-diol
SMILESCCCCCCCC/C=C/CCCCCCOCC(O)CO
InChIInChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h9-10,19-21H,2-8,11-18H2,1H3/b10-9+
InChIKeyMUIXINATRJGCNW-MDZDMXLPSA-N
XLogP4.61
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-dec-5-enoxy]propane-1,2-diol
CID 101275410
3-[(E)-dec-6-enoxy]propane-1,2-diol
CID 101275411
3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol
CID 126713587
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2R)-3-[(E)-octadec-2-enoxy]propane-1,2-diol
CID 178047606
(2S)-1-methoxy-3-nonadec-6-enoxypropan-2-ol
CID 91608412

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hexadec-7-enoxy]propane-1,2-diol?
The IUPAC name of 3-[(E)-hexadec-7-enoxy]propane-1,2-diol (CID 10470922) is 3-[(E)-hexadec-7-enoxy]propane-1,2-diol.
What is the SMILES notation for 3-[(E)-hexadec-7-enoxy]propane-1,2-diol?
The canonical SMILES for 3-[(E)-hexadec-7-enoxy]propane-1,2-diol is CCCCCCCC/C=C/CCCCCCOCC(O)CO.
What is the InChIKey of 3-[(E)-hexadec-7-enoxy]propane-1,2-diol?
The InChIKey is MUIXINATRJGCNW-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h9-10,19-21H,2-8,11-18H2,1H3/b10-9+.
What are the key properties of 3-[(E)-hexadec-7-enoxy]propane-1,2-diol?
3-[(E)-hexadec-7-enoxy]propane-1,2-diol has a molecular weight of 314.51 g/mol, XLogP of 4.61, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hexadec-7-enoxy]propane-1,2-diol is sourced from PubChem (CID 10470922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).